Molecule

ID:132266

General Information
Structure
MolImage
Molecular Formula
C₅₀H₅₄ClN₆O₉P
Molecular Mass
949.425321
Exact Mass
948.33784165
Charge
0
InChI
InChI=1S/C44H39ClN5O9P.C6H15N/c1-54-33-21-17-31(18-22-33)44(30-13-7-4-8-14-30,32-19-23-34(55-2)24-20-32)56-26-38-37(59-60(52,53)58-36-16-10-9-15-35(36)45)25-39(57-38)50-28-48-40-41(46-27-47-42(40)50)49-43(51)29-11-5-3-6-12-29;1-4-7(5-2)6-3/h3-24,27-28,37-39H,25-26H2,1-2H3,(H,52,53)(H,46,47,49,51);4-6H2,1-3H3/t37-,38+,39+;/m0./s1
InChIKey
XXIZMUHIFMWQIY-LCSGNJSRSA-N
Canonic Smiles
CCN(CC)CC.COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1OP(=O)(Oc1ccccc1Cl)O)n1cnc2c1ncnc2NC(=O)c1ccccc1
Isomeric Smiles
CCN(CC)CC.COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OC[C@@H]1[C@H](C[C@@H](O1)n1cnc2c1ncnc2NC(=O)c1ccccc1)OP(=O)(O)Oc1ccccc1Cl
Calculated Properties
JChem
Acid pKa
1.2708312
H Acceptors
10
H Donor
2
LogD (pH = 5.5)
6.360943
LogD (pH = 7.4)
6.3276176
Log P
7.3974104
Molar Refractivity
225.1834
Polarizability
86.93515
Polar Surface Area
165.38
Rotatable Bonds
18
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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